2-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-methylamino]acetic acid

C13H23NO2 — CID 118517285

IUPAC2-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)CC1CC[C@@H]2CC1C2(C)C
InChIInChI=1S/C13H23NO2/c1-13(2)10-5-4-9(11(13)6-10)7-14(3)8-12(15)16/h9-11H,4-8H2,1-3H3,(H,15,16)/t9?,10-,11?/m1/s1
InChIKeyIPODUDQCDBRNAR-HSOILSAZSA-N
MW225.33 g/mol
LogP2.08
Rot. Bonds4

About 2-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-methylamino]acetic acid

2-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-methylamino]acetic acid (PubChem CID 118517285) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-methylamino]acetic acid
PubChem CID118517285
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)CC1CC[C@@H]2CC1C2(C)C
InChIInChI=1S/C13H23NO2/c1-13(2)10-5-4-9(11(13)6-10)7-14(3)8-12(15)16/h9-11H,4-8H2,1-3H3,(H,15,16)/t9?,10-,11?/m1/s1
InChIKeyIPODUDQCDBRNAR-HSOILSAZSA-N
XLogP2.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-methylamino]acetic acid (CID 118517285) is 2-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-methylamino]acetic acid is CN(CC(=O)O)CC1CC[C@@H]2CC1C2(C)C.
What is the InChIKey of 2-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-methylamino]acetic acid?
The InChIKey is IPODUDQCDBRNAR-HSOILSAZSA-N. The full InChI is InChI=1S/C13H23NO2/c1-13(2)10-5-4-9(11(13)6-10)7-14(3)8-12(15)16/h9-11H,4-8H2,1-3H3,(H,15,16)/t9?,10-,11?/m1/s1.
What are the key properties of 2-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-methylamino]acetic acid?
2-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-methylamino]acetic acid has a molecular weight of 225.33 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 118517285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).